[Wien] thin films

Antônio Vanbderlei dos Santos vandao at urisan.tche.br
Tue Feb 14 13:02:20 CET 2012


Dear users


 I'm calculating thin films with the following structure. I find the
following error can anyone help me in calculation of thin films.

 thank you

Title
CYZ LATTICE,NONEQUIV.ATOMS:  3
MODE OF CALC=RELA unit=bohr
  5.950930  5.950930 19.648072 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Fe1        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.16666667
          MULT= 1          ISPLIT= 8
Cu2        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 29.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.33333333
          MULT= 1          ISPLIT= 8
Fe3        NPT=  781  R0=0.00050000 RMT=    2.2000   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
---------------------------------------------------------------------------

>   stop error

lapw1c             08048161  Unknown               Unknown  Unknown
lapw1c             085BFD10  Unknown               Unknown  Unknown
lapw1c             080482A1  Unknown               Unknown  Unknown
lapw1c             080674AF  MAIN__                     42  lapw1_tmp_.F
lapw1c             08065143  inilpw_                   396  inilpw.f
lapw1c             080491FA  atpar_                    178  atpar_tmp_.F
lapw1c             085555B1  Unknown               Unknown  Unknown
lapw1c             0853B14B  Unknown               Unknown  Unknown
lapw1c             0853B82A  Unknown               Unknown  Unknown
lapw1c             08571A88  Unknown               Unknown  Unknown
lapw1c             085B4045  Unknown               Unknown  Unknown
lapw1c             085B4ACD  Unknown               Unknown  Unknown
Image              PC        Routine            Line        Source
forrtl: severe (24): end-of-file during read, unit 5, file
/home/vandao/WIEN2k/daniela/filmefen/filmefen.in1c
Invalid null command.
 LAPW0 END
Invalid null command.
hup: Command not found.







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